Long-range interactions

Files
file	Coulomb.h
	Coulomb interactions in various geometries.
file	Coulomb_internal.h
	Shared inline functions / internal declarations for Coulomb framework.
file	CoulombIsolated.h
file	CoulombKernel.h
file	CoulombPeriodic.h
file	CoulombSlab.h
file	CoulombWire.h

Classes
struct	CoulombParams
	Parameters controlling Coulomb interactions. More...
struct	Atom
	Information required for pair-potential evaluations. More...
class	Ewald
	Abstract base class for Ewald summation in arbitrary dimension. More...
class	Coulomb
	Abstract base class for the (optionally truncated) Coulomb interaction. More...
struct	ExchangeEval
	Helper class for evaluating regularized Coulomb kernel for exchange. More...
struct	CoulombPeriodic_calc
	Periodic coulomb interaction (4 pi/G^2) More...
struct	CoulombSlab_calc
	Slab-truncated coulomb interaction. More...
struct	CoulombSpherical_calc
	Sphere-truncated coulomb interaction. More...
struct	CoulombIonKernel_calc
	Lattice derivative calculation for ionKernel used in embedded mode. More...
struct	Cbar
	Compute Cbar_k^sigma - the gaussian convolved cylindrical coulomb kernel - by numerical quadrature. More...
struct	Cbar_k_sigma
struct	ExchangePeriodic_calc
	Periodic exchange. More...
struct	ExchangePeriodicScreened_calc
	Erfc-screened Periodic exchange. More...
struct	ExchangeSpherical_calc
	Spherical-truncated exchange. More...
struct	ExchangeSphericalScreened_calc
	Erfc-screened Spherical-truncated exchange. More...
struct	ExchangeSlab_calc
	Slab-truncated exchange. More...
class	CoulombIsolated
	Coulomb interaction for an isolated system (no periodicity), truncated on the Wigner-Seitz cell. More...
class	CoulombSpherical
	Coulomb interaction for an isolated system (no periodicity), truncated on a sphere. More...
struct	CoulombKernel
	Wigner-Seitz truncated coulomb kernel generator. More...
class	CoulombPeriodic
	Untruncated Coulomb interaction. More...
class	CoulombSlab
	Coulomb interaction for a 2D periodic system, truncated on the transverse Wigner-Seitz cell. More...
class	CoulombWire
	Coulomb interaction for a 1D periodic system, truncated on the transverse Wigner-Seitz cell. More...
class	CoulombCylindrical
	Coulomb interaction for a 1D periodic system, truncated on a cylinder. More...
class	VanDerWaals
	Abstract base class of pair-potential dispersion correction methods. More...
class	VanDerWaalsD2
	DFT-D2 pair potential dispersion correction [11]. More...
class	VanDerWaalsD3
	DFT-D3 pair potential dispersion correction [25]. More...

Macros
#define	wsTruncationPaper   "R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013)"
#define	ionMarginMessage   "Expand unit cell, or if absolutely sure, reduce coulomb-truncation-ion-margin.\n"

Functions
void	coulombAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombPeriodic_calc &calc, complex *data)
void	coulombAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombSlab_calc &calc, complex *data)
void	coulombAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombSpherical_calc &calc, complex *data)
void	coulombAnalyticStress_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombPeriodic_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalyticStress_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombSlab_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalyticStress_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombSpherical_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalyticStress_gpu (vector3< int > S, const matrix3<> &GGT, const CoulombIonKernel_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombNumericalStress_gpu (vector3< int > S, const matrix3<> &GGT, const symmetricMatrix3<> *Vc_RRT, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalytic (vector3< int > S, const matrix3<> &GGT, const CoulombPeriodic_calc &calc, complex *data)
void	coulombAnalytic (vector3< int > S, const matrix3<> &GGT, const CoulombSlab_calc &calc, complex *data)
void	coulombAnalytic (vector3< int > S, const matrix3<> &GGT, const CoulombSpherical_calc &calc, complex *data)
void	coulombAnalyticStress (vector3< int > S, const matrix3<> &GGT, const CoulombPeriodic_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalyticStress (vector3< int > S, const matrix3<> &GGT, const CoulombSlab_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalyticStress (vector3< int > S, const matrix3<> &GGT, const CoulombSpherical_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombAnalyticStress (vector3< int > S, const matrix3<> &GGT, const CoulombIonKernel_calc &calc, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
void	coulombNumericalStress (vector3< int > S, const matrix3<> &GGT, const symmetricMatrix3<> *Vc_RRT, const complex *X, const complex *Y, symmetricMatrix3<> *grad_RRT)
__hostanddev__ double	erf_by_x (double x)
	Compute erf(x)/x (with x~0 handled properly)
__hostanddev__ double	erf_by_xPrime_by_x (double x)
	Compute (1/x) d(erf(x)/x)/dx (with x~0 handled properly)
__hostanddev__ double	erfcTilde (double Gsq, double omegaSq)
	Radial fourier transform of erfc(omega r)/r (not valid at G=0)
void	exchangeAnalytic (vector3< int > S, const matrix3<> &GGT, const ExchangePeriodic_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic (vector3< int > S, const matrix3<> &GGT, const ExchangePeriodicScreened_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic (vector3< int > S, const matrix3<> &GGT, const ExchangeSpherical_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic (vector3< int > S, const matrix3<> &GGT, const ExchangeSphericalScreened_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic (vector3< int > S, const matrix3<> &GGT, const ExchangeSlab_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const ExchangePeriodic_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const ExchangePeriodicScreened_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const ExchangeSpherical_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const ExchangeSphericalScreened_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalytic_gpu (vector3< int > S, const matrix3<> &GGT, const ExchangeSlab_calc &calc, complex *data, const vector3<> &kDiff, double Vzero, double thresholdSq)
void	exchangeAnalyticStress (vector3< int > S, const matrix3<> &G, const ExchangePeriodic_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress (vector3< int > S, const matrix3<> &G, const ExchangePeriodicScreened_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress (vector3< int > S, const matrix3<> &G, const ExchangeSpherical_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress (vector3< int > S, const matrix3<> &G, const ExchangeSphericalScreened_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress (vector3< int > S, const matrix3<> &G, const ExchangeSlab_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress_gpu (vector3< int > S, const matrix3<> &G, const ExchangePeriodic_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress_gpu (vector3< int > S, const matrix3<> &G, const ExchangePeriodicScreened_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress_gpu (vector3< int > S, const matrix3<> &G, const ExchangeSpherical_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress_gpu (vector3< int > S, const matrix3<> &G, const ExchangeSphericalScreened_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
void	exchangeAnalyticStress_gpu (vector3< int > S, const matrix3<> &G, const ExchangeSlab_calc &calc, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3<> &kDiff, double thresholdSq)
__hostanddev__ void	multRealKernel_calc (size_t i, const vector3< int > &iG, const vector3< int > &S, const double *kernel, complex *data)
	Multiply a complexScalarFieldTilde's data by a RealKernel (real-symmetry reduced)
void	multRealKernel (vector3< int > S, const double *kernel, complex *data)
void	multRealKernel_gpu (vector3< int > S, const double *kernel, complex *data)
__hostanddev__ void	multTransformedKernel_calc (size_t i, const vector3< int > &iG, const vector3< int > &S, const double *kernel, complex *data, const vector3< int > &offset)
	Multiply a complexScalarFieldTilde's data by a kernel sampled with offset and rotation by rot.
void	multTransformedKernel (vector3< int > S, const double *kernel, complex *data, const vector3< int > &offset)
void	multTransformedKernel_gpu (vector3< int > S, const double *kernel, complex *data, const vector3< int > &offset)
__hostanddev__ void	realKernelStress_calc (size_t i, const vector3< int > &iG, const vector3< int > &S, const symmetricMatrix3<> *kernel_RRT, const complex *X, symmetricMatrix3<> *grad_RRT)
	Compute stress corresponding to multRealKernel()
void	realKernelStress (vector3< int > S, const symmetricMatrix3<> *kernel_RRT, const complex *X, symmetricMatrix3<> *grad_RRT)
void	realKernelStress_gpu (vector3< int > S, const symmetricMatrix3<> *kernel_RRT, const complex *X, symmetricMatrix3<> *grad_RRT)
__hostanddev__ void	transformedKernelStress_calc (size_t i, const vector3< int > &iG, const vector3< int > &S, const symmetricMatrix3<> *kernel_RRT, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3< int > &offset)
	Compute stress corresponding to multTransformedKernel()
void	transformedKernelStress (vector3< int > S, const symmetricMatrix3<> *kernel_RRT, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3< int > &offset)
void	transformedKernelStress_gpu (vector3< int > S, const symmetricMatrix3<> *kernel_RRT, const complex *X, symmetricMatrix3<> *grad_RRT, const vector3< int > &offset)

Detailed Description